14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C31H34N2O4 — CID 19134229

About 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 19134229) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

• Compound Name: 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• PubChem CID: 19134229
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• SMILES: CCCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(CC)CC)cc1
• InChI: InChI=1S/C31H34N2O4/c1-4-20-36-23-15-12-22(13-16-23)27-26-28(34)25-17-14-21-10-7-8-11-24(21)29(25)37-30(26)31(35)33(27)19-9-18-32(5-2)6-3/h7-8,10-17,27H,4-6,9,18-20H2,1-3H3
• InChIKey: LHMFDURFDKPNLY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The IUPAC name of 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 19134229) is 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

What is the SMILES notation for 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The canonical SMILES for 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is CCCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(CC)CC)cc1.

What is the InChIKey of 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The InChIKey is LHMFDURFDKPNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-4-20-36-23-15-12-22(13-16-23)27-26-28(34)25-17-14-21-10-7-8-11-24(21)29(25)37-30(26)31(35)33(27)19-9-18-32(5-2)6-3/h7-8,10-17,27H,4-6,9,18-20H2,1-3H3.

What are the key properties of 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 498.62 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(diethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 19134229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).